6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C27H30ClFN8O3 — CID 139517449

About 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 139517449) has the molecular formula C27H30ClFN8O3 and a molecular weight of 569.04 g/mol. Its IUPAC name is 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 139517449
• Molecular Formula: C27H30ClFN8O3
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.21
• IUPAC Name: 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1Nc1cnn(C2COC2C2CCC2)c1
• InChI: InChI=1S/C27H30ClFN8O3/c1-27(2,39)23(29)11-32-26(38)19-9-30-20(18-10-34-37-12-16(28)7-31-25(18)37)6-21(19)35-17-8-33-36(13-17)22-14-40-24(22)15-4-3-5-15/h6-10,12-13,15,22-24,39H,3-5,11,14H2,1-2H3,(H,30,35)(H,32,38)/t22?,23-,24?/m1/s1
• InChIKey: RHXDCTZNXRIELJ-NSQNTRMNSA-N
• XLogP: 3.96
• TPSA: 131.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 139517449) is 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1Nc1cnn(C2COC2C2CCC2)c1.

What is the InChIKey of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is RHXDCTZNXRIELJ-NSQNTRMNSA-N. The full InChI is InChI=1S/C27H30ClFN8O3/c1-27(2,39)23(29)11-32-26(38)19-9-30-20(18-10-34-37-12-16(28)7-31-25(18)37)6-21(19)35-17-8-33-36(13-17)22-14-40-24(22)15-4-3-5-15/h6-10,12-13,15,22-24,39H,3-5,11,14H2,1-2H3,(H,30,35)(H,32,38)/t22?,23-,24?/m1/s1.

What are the key properties of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 569.04 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-[[1-(2-cyclobutyloxetan-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 139517449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).